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January 28, 2026
C5H5N3
Datos Químicos de C5H5N3
ID
9574
Molecular Scaffold
eO@Hyj@
Molecular Formula
C5H5N3
Elemental Composition %
C: 38.4615384615385%
H: 38.4615384615385%
O: 0%
N: 23.0769230769231%
Weight
107.116
Programa de Cálculo
G16
SMILES
N[C@@](C1)([C@@H]1C#N)C#N
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H5N3/c6-2-4-1-5(4,8)3-7/h4H,1,8H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CVBCTYPUTUWQAX-RFZPGFLSSA-N